Molecule card · MolClass #19562

1073

1073: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 19562
InChIKey: BKWDBVATEVWOQC-GUBZILKMSA-N
Canonical SMILES: NC(N)=NCCCCNC(=O)C1CSC2CCC(N)C(=O)N12
Standard InChI: InChI=1S/C13H24N6O2S/c14-8-3-4-10-19(12(8)21)9(7-22-10)11(20)17-5-1-2-6-18-13(15)16/h8-10H,1-7,14H2,(H,17,20)(H4,15,16,18)/t8-,9-,10-/m0/s1
Stored Murcko scaffold: S1CCN2[CH]CCCC12

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2624#21055
2665#21095
2669#21099

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.837; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1073